Tuturial: ( ab initio ) Density Functional Calculations with FPLO - PowerPoint PPT Presentation

Tuturial: ( ab initio ) Density Functional Calculations with FPLO Manuel Richter (IFW Dresden) FPLO: full-potential local-orbital code; http://www.fplo.de 100,000 FORTRAN lines; 100,000 C lines; 20 person years here: basic handling of the code, no internal stuff You will sit at the computer and solve tasks, 40 students at 20 computers assisted by 4 tutors: band structure of Al; magnetic moment of Fe; magneto-crystalline anisotropy of Co; magnetic ground state of Ni 2

Electronic Structure: LDA, LSDA, Tight Binding, DMFT Manuel Richter (IFW Dresden) A Local Density Approximation (LDA) B Tight Binding Approximation (TB) C Local Spin Density Approximation (LSDA) D Applications and a Hint on Dynamical Mean Field Theory (DMFT)

Dresden: founded in 1206; flooded in 2002 500.000 inhabitants, 50.000 at University, 3 Max-Planck-Institutes, 3 Leibniz-Institutes IFW: Solid State and Materials Res. Hamburg ≈ 450 employees, 65 staff scientists Berlin Theoretical Solid State Physics Dresden Pl with 10 senior scientists, 3 postdocs, 6 PhD students, guests, Munich Prague ≈ 300 CPUs

Recommended Literature: LDA H. Eschrig The Fundamentals of Density Functional Theory EAGLE 2003, ISBN 3-937219-04-8 TB J. Singleton Band Theory and Electronic Properties of Solids Oxford University Press 2006, ISBN 0-19-850644-9 LSDA S. Blundell Magnetism in Condensed Matter Oxford University Press 2006, ISBN 0-19-850591-4 J. K¨ ubler Theory of Itinerant Electron Magnetism Oxford University Press 2000, ISBN 0-19-850028-9 M. Richter Band structure theory of magnetism in 3d-4f compounds J. Phys. D: Applied Physics 31 , 1017–1048 (1998) DMFT A. Georges Dynamical mean-field theory of strongly correlated et al. fermion systems and the limit of infinite dimensions Rev. Mod. Phys. 68 , 13–125 (1996)